data_9PM # _chem_comp.id 9PM _chem_comp.name "4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-24 _chem_comp.pdbx_modified_date 2017-08-11 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 336.818 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9PM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5VUS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 9PM N28 N1 N 0 1 N N N -0.264 2.935 28.636 8.424 -0.398 -0.551 N28 9PM 1 9PM C27 C1 C 0 1 N N N 0.867 3.097 28.455 7.321 -0.418 -0.281 C27 9PM 2 9PM C24 C2 C 0 1 Y N N 2.121 3.213 28.199 5.930 -0.444 0.059 C24 9PM 3 9PM C23 C3 C 0 1 Y N N 2.674 4.453 27.850 5.203 0.747 0.135 C23 9PM 4 9PM CL2 CL1 CL 0 0 N N N 1.659 5.924 27.768 5.986 2.265 -0.177 CL2 9PM 5 9PM C22 C4 C 0 1 Y N N 4.030 4.542 27.571 3.861 0.714 0.458 C22 9PM 6 9PM C25 C5 C 0 1 Y N N 2.918 2.085 28.259 5.292 -1.661 0.311 C25 9PM 7 9PM C26 C6 C 0 1 Y N N 4.275 2.179 27.979 3.952 -1.678 0.638 C26 9PM 8 9PM C21 C7 C 0 1 Y N N 4.829 3.405 27.641 3.237 -0.495 0.706 C21 9PM 9 9PM C14 C8 C 0 1 N N N 6.300 3.484 27.325 1.772 -0.524 1.059 C14 9PM 10 9PM C13 C9 C 0 1 N N N 6.452 3.179 25.841 0.942 -0.648 -0.221 C13 9PM 11 9PM N12 N2 N 0 1 N N N 7.782 3.591 25.374 -0.486 -0.676 0.123 N12 9PM 12 9PM C11 C10 C 0 1 N N N 8.616 2.390 25.375 -1.316 -0.795 -1.083 C11 9PM 13 9PM C08 C11 C 0 1 Y N N 9.951 2.552 24.685 -2.771 -0.821 -0.692 C08 9PM 14 9PM C09 C12 C 0 1 Y N N 10.843 1.488 24.753 -3.462 0.349 -0.604 C09 9PM 15 9PM C07 C13 C 0 1 Y N N 10.293 3.717 23.995 -3.389 -2.041 -0.431 C07 9PM 16 9PM C06 C14 C 0 1 Y N N 11.539 3.812 23.376 -4.704 -2.097 -0.081 C06 9PM 17 9PM C05 C15 C 0 1 Y N N 12.431 2.741 23.450 -5.447 -0.911 0.019 C05 9PM 18 9PM C04 C16 C 0 1 Y N N 13.674 2.806 22.831 -6.810 -0.929 0.379 C04 9PM 19 9PM C03 C17 C 0 1 Y N N 14.538 1.723 22.921 -7.473 0.258 0.458 C03 9PM 20 9PM C02 C18 C 0 1 Y N N 14.160 0.585 23.651 -6.796 1.456 0.184 C02 9PM 21 9PM N02 N3 N 0 1 N N N 14.988 -0.486 23.766 -7.484 2.657 0.269 N02 9PM 22 9PM N01 N4 N 0 1 Y N N 12.944 0.542 24.237 -5.523 1.466 -0.152 N01 9PM 23 9PM C10 C19 C 0 1 Y N N 12.087 1.585 24.152 -4.819 0.332 -0.240 C10 9PM 24 9PM H1 H1 H 0 1 N N N 4.465 5.493 27.300 3.298 1.633 0.517 H1 9PM 25 9PM H2 H2 H 0 1 N N N 2.486 1.131 28.523 5.846 -2.585 0.250 H2 9PM 26 9PM H3 H3 H 0 1 N N N 4.898 1.298 28.024 3.458 -2.618 0.833 H3 9PM 27 9PM H4 H4 H 0 1 N N N 6.855 2.745 27.922 1.571 -1.377 1.707 H4 9PM 28 9PM H5 H5 H 0 1 N N N 6.680 4.493 27.545 1.505 0.397 1.577 H5 9PM 29 9PM H6 H6 H 0 1 N N N 5.683 3.726 25.277 1.143 0.205 -0.868 H6 9PM 30 9PM H7 H7 H 0 1 N N N 6.328 2.098 25.677 1.209 -1.569 -0.739 H7 9PM 31 9PM H8 H8 H 0 1 N N N 8.166 4.278 25.990 -0.745 0.137 0.661 H8 9PM 32 9PM H10 H10 H 0 1 N N N 8.062 1.587 24.867 -1.130 0.057 -1.737 H10 9PM 33 9PM H11 H11 H 0 1 N N N 8.802 2.102 26.420 -1.064 -1.717 -1.608 H11 9PM 34 9PM H12 H12 H 0 1 N N N 10.566 0.584 25.275 -2.969 1.287 -0.813 H12 9PM 35 9PM H13 H13 H 0 1 N N N 9.596 4.540 23.941 -2.819 -2.955 -0.508 H13 9PM 36 9PM H14 H14 H 0 1 N N N 11.812 4.710 22.842 -5.174 -3.050 0.114 H14 9PM 37 9PM H15 H15 H 0 1 N N N 13.965 3.691 22.285 -7.316 -1.860 0.587 H15 9PM 38 9PM H16 H16 H 0 1 N N N 15.499 1.756 22.430 -8.518 0.278 0.731 H16 9PM 39 9PM H17 H17 H 0 1 N N N 14.540 -1.198 24.307 -8.422 2.662 0.516 H17 9PM 40 9PM H18 H18 H 0 1 N N N 15.200 -0.843 22.856 -7.027 3.492 0.082 H18 9PM 41 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 9PM C04 C03 DOUB Y N 1 9PM C04 C05 SING Y N 2 9PM C03 C02 SING Y N 3 9PM C06 C05 DOUB Y N 4 9PM C06 C07 SING Y N 5 9PM C05 C10 SING Y N 6 9PM C02 N02 SING N N 7 9PM C02 N01 DOUB Y N 8 9PM C07 C08 DOUB Y N 9 9PM C10 N01 SING Y N 10 9PM C10 C09 DOUB Y N 11 9PM C08 C09 SING Y N 12 9PM C08 C11 SING N N 13 9PM N12 C11 SING N N 14 9PM N12 C13 SING N N 15 9PM C13 C14 SING N N 16 9PM C14 C21 SING N N 17 9PM C22 C21 DOUB Y N 18 9PM C22 C23 SING Y N 19 9PM C21 C26 SING Y N 20 9PM CL2 C23 SING N N 21 9PM C23 C24 DOUB Y N 22 9PM C26 C25 DOUB Y N 23 9PM C24 C25 SING Y N 24 9PM C24 C27 SING N N 25 9PM C27 N28 TRIP N N 26 9PM C22 H1 SING N N 27 9PM C25 H2 SING N N 28 9PM C26 H3 SING N N 29 9PM C14 H4 SING N N 30 9PM C14 H5 SING N N 31 9PM C13 H6 SING N N 32 9PM C13 H7 SING N N 33 9PM N12 H8 SING N N 34 9PM C11 H10 SING N N 35 9PM C11 H11 SING N N 36 9PM C09 H12 SING N N 37 9PM C07 H13 SING N N 38 9PM C06 H14 SING N N 39 9PM C04 H15 SING N N 40 9PM C03 H16 SING N N 41 9PM N02 H17 SING N N 42 9PM N02 H18 SING N N 43 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 9PM SMILES ACDLabs 12.01 "N#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3" 9PM InChI InChI 1.03 "InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)" 9PM InChIKey InChI 1.03 KZMLSFIKJMMRRD-UHFFFAOYSA-N 9PM SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1" 9PM SMILES CACTVS 3.385 "Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1" 9PM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N" 9PM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 9PM "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile" 9PM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-[(2-azanylquinolin-7-yl)methylamino]ethyl]-2-chloranyl-benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9PM "Create component" 2017-05-24 RCSB 9PM "Initial release" 2017-08-16 RCSB #